U 77802

Details

• Internal ID: dfa43373-44e9-43ef-a92d-16480067bdcd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (3R)-3-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2R)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-(5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyl)oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
• InChI: InChI=1S/C34H48N2O17S2/c1-8-12(2)30(43)50-15(5)34(46)14(4)49-20(9-19(34)47-7)52-26-24(39)28(33(45)10-17(38)22(35)21(27(33)40)29(41)42)51-18(11-48-16(6)37)25(26)53-31(44)23-13(3)55-32(54)36-23/h12-15,18-20,23-26,28,35,39-40,45-46H,8-11H2,1-7H3,(H,36,54)(H,41,42)/t12-,13?,14+,15+,18-,19+,20-,23?,24-,25-,26-,28-,33+,34+/m1/s1
• InChI Key: NDTVBSYQVXVGSK-FDLZIUOSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈N₂O₁₇S₂
• Molecular Weight: 820.90 g/mol
• Exact Mass: 820.23944041 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.17
• H-Bond Acceptor: 19
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6120	61.20%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4001	40.01%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8206	82.06%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8641	86.41%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8249	82.49%
CYP3A4 substrate	+	0.7279	72.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.6214	62.14%
CYP2C9 inhibition	-	0.6701	67.01%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.8822	88.22%
CYP1A2 inhibition	-	0.7224	72.24%
CYP2C8 inhibition	+	0.7225	72.25%
CYP inhibitory promiscuity	+	0.6081	60.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5409	54.09%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.7504	75.04%
Skin corrosion	-	0.9140	91.40%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6488	64.88%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5668	56.68%
skin sensitisation	-	0.7943	79.43%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6224	62.24%
Acute Oral Toxicity (c)	III	0.5881	58.81%
Estrogen receptor binding	+	0.8245	82.45%
Androgen receptor binding	+	0.6777	67.77%
Thyroid receptor binding	-	0.5289	52.89%
Glucocorticoid receptor binding	+	0.7533	75.33%
Aromatase binding	+	0.7369	73.69%
PPAR gamma	+	0.7732	77.32%
Honey bee toxicity	-	0.6419	64.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9408	94.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.68%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.45%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.58%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.98%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.03%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.18%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	90.15%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.07%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.10%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	87.12%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.04%	93.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.93%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.13%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.82%	96.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.70%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.25%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.86%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.43%	89.34%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.77%	95.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.60%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.27%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.08%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.95%	96.90%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	82.71%	93.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.64%	94.97%
CHEMBL2996	Q05655	Protein kinase C delta	82.26%	97.79%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.05%	92.68%
CHEMBL5255	O00206	Toll-like receptor 4	82.03%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.89%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.53%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.11%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.30%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589281
• LOTUS: LTS0142053
• wikiData: Q105177713